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IBS-ZINC02203201

 MMsINC code: MMs01801432
Type: Ionized
Formula: C19H22N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NCC1CCC(CC1)C(=O)[O-])C
InChI:   InChI=1/C19H23N3O4/c1-12(22-11-21-16-5-3-2-4-15(16)18(22)24)17(23)20-10-13-6-8-14(9-7-13)19(25)26/h2-5,11-14H,6-10H2,1H3,(H,20,23)(H,25,26)/p-1/t12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -3.52654  SlogP: 0.8632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473329  Sterimol/B1: 2.01319  Sterimol/B2: 2.86347  Sterimol/B3: 4.05862
  Sterimol/B4: 6.48804  Sterimol/L: 19.7673 
 
 Surface and Volume Properties
  Accessible surface: 619.525  Positive charged surface: 384.544  Negative charged surface: 234.981  Volume: 337.75
  Hydrophobic surface: 419.285  Hydrophilic surface: 200.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01801431
IBS-ZINC02203201